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	hartrees
Energy at 0K	-629.533541
Energy at 298.15K	-629.540772
HF Energy	-629.533541
Nuclear repulsion energy	287.029464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3667	43.62
2	A	3166	3056	14.23
3	A	3087	2980	6.99
4	A	3067	2961	12.64
5	A	3050	2944	32.19
6	A	3037	2932	44.45
7	A	1729	1669	99.95
8	A	1503	1451	2.10
9	A	1493	1442	4.00
10	A	1415	1366	3.30
11	A	1283	1239	5.33
12	A	1273	1229	44.50
13	A	1222	1180	3.28
14	A	1161	1121	214.54
15	A	1147	1107	0.05
16	A	1130	1091	7.49
17	A	1019	984	14.07
18	A	968	934	0.24
19	A	899	868	0.34
20	A	889	859	0.16
21	A	777	750	47.06
22	A	767	740	12.77
23	A	711	686	1.74
24	A	599	579	0.33
25	A	477	460	0.44
26	A	476	459	0.68
27	A	389	376	104.74
28	A	383	370	12.17
29	A	232	224	5.15
30	A	87	84	3.00

Atom	x (Å)	y (Å)	z (Å)
S1	-1.557	-0.508	-0.044
C2	0.147	-1.182	0.065
C3	1.057	0.008	0.001
C4	0.485	1.215	-0.009
C5	-1.013	1.252	0.043
O6	2.388	-0.278	-0.026
H7	0.297	-1.732	0.999
H8	1.056	2.138	-0.041
H9	-1.441	1.806	-0.796
H10	0.338	-1.870	-0.762
H11	-1.375	1.715	0.966
H12	2.886	0.547	-0.062

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8358	2.6655	2.6721	1.8437	3.9518	2.4543	3.7187	2.4361	2.4419	2.4485	4.5663
C2	1.8358		1.5003	2.4220	2.6963	2.4184	1.0939	3.4443	3.4920	1.0926	3.3947	3.2415
C3	2.6655	1.5003		1.3356	2.4158	1.3612	2.1455	2.1304	3.1796	2.1511	3.1249	1.9069
C4	2.6721	2.4220	1.3356		1.4998	2.4187	3.1202	1.0859	2.1629	3.1788	2.1595	2.4923
C5	1.8437	2.6963	2.4158	1.4998		3.7301	3.3959	2.2525	1.0928	3.4956	1.0944	3.9635
O6	3.9518	2.4184	1.3612	2.4187	3.7301		2.7452	2.7594	4.4270	2.6977	4.3728	0.9642
H7	2.4543	1.0939	2.1455	3.1202	3.3959	2.7452		4.0786	4.3314	1.7667	3.8316	3.6082
H8	3.7187	3.4443	2.1304	1.0859	2.2525	2.7594	4.0786		2.6292	4.1354	2.6651	2.4253
H9	2.4361	3.4920	3.1796	2.1629	1.0928	4.4270	4.3314	2.6292		4.0844	1.7652	4.5656
H10	2.4419	1.0926	2.1511	3.1788	3.4956	2.6977	1.7667	4.1354	4.0844		4.3331	3.5808
H11	2.4485	3.3947	3.1249	2.1595	1.0944	4.3728	3.8316	2.6651	1.7652	4.3331		4.5364
H12	4.5663	3.2415	1.9069	2.4923	3.9635	0.9642	3.6082	2.4253	4.5656	3.5808	4.5364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.628	S1	C2	H7	111.271
S1	C2	H10	110.410	S1	C5	C4	105.644
S1	C5	H9	109.439	S1	C5	H11	110.270
C2	S1	C5	94.242	C2	C3	C4	117.198
C2	C3	O6	115.291	C3	C2	H7	110.615
C3	C2	H10	111.145	C3	C4	C5	116.750
C3	C4	H8	122.910	C3	O6	H12	108.979
C4	C3	O6	127.507	C4	C5	H9	112.122
C4	C5	H11	111.749	C5	C4	H8	120.336
H7	C2	H10	107.808	H9	C5	H11	107.617

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.029
2	C	-0.270
3	C	0.025
4	C	-0.162
5	C	-0.286
6	O	-0.290
7	H	0.156
8	H	0.132
9	H	0.145
10	H	0.156
11	H	0.145
12	H	0.278

	x	y	z	Total
	-1.743	1.875	-0.002	2.560
CHELPG
AIM
ESP

	x	y	z
x	10.983	0.660	0.000
y	0.660	11.140	-0.000
z	0.000	-0.000	6.542

<r²>	191.793
(<r²>)^1/2	13.849

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)